Simulations on pressurized oxy-coal combustion and gasification by molecular dynamics method with ReaxFF
Yu Qiu, Wenqi Zhong, Aibing Yu
Topics & Concepts
ReaxFFCombustionDehydrogenationCoalDecompositionChemistryMolecular dynamicsActivation energyCoal combustion productsChemical engineeringMaterials scienceThermodynamicsOrganic chemistryComputational chemistryCatalysisEngineeringPhysicsInteratomic potentialCombustion and Detonation ProcessesThermochemical Biomass Conversion ProcessesEnergetic Materials and Combustion